Geometry & MOs

Info

ID:	438869
PubChem CID:	135228628
Reduced:	NC30H39 (1)
Stoich.:	AB30C39 (1)
Weight, g/mol:	486.137319
ΔH_f, kcal/mol:	64.72
Dipole, Da:	2.54
IP(EA), eV:	-8.65(-0.17)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[1-[2-(5-fluoro-2-methoxyphenyl)ethyl]-5-methyl-2,4-dioxo-6-pyrazol-1-ylthieno[2,3-d]pyrimidin-3-yl]-2-methylpropanoic acid

Drug info:

PubChemData

Smile

C/C=C(\C=C)/C1=CC(=C(C=C1C)/C(=C/C(=C)/C(=C\C)/C(=C)C#N)/C)CC(C)C(C)(C)C

DOS

IR

Vibrations